PSGen-1.6.1 PSgen arguments: -element Er -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.40 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.4 l=2: rc = 0.9 l=3: rc = 0.8 Er Z=68 [Xe] 4f12 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.471e-08 rmax = 49.454 total charge: 68.000 Full atom solution: Weighted sum of eigenvalues: -8046.150832 electron-nucleus energy: -32106.121731 Coulomb interaction energy: 5120.077549 Exc-Vxc: 88.115271 Total energy: -13078.113111 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2106.672644 0.012753 2 0 2.00 -353.953514 0.073005 2 1 6.00 -313.177394 0.059266 3 0 2.00 -79.287076 0.207062 3 1 6.00 -66.884985 0.202567 3 2 10.00 -51.333794 0.166259 4 0 2.00 -15.617709 0.471553 4 1 6.00 -11.536844 0.492713 4 2 10.00 -6.071075 0.509203 4 3 12.00 -0.123338 0.503646 5 0 2.00 -1.911587 1.109835 5 1 6.00 -0.974728 1.266040 6 0 2.00 -0.146666 3.289021 l=0 ic=179 rc: 1.800000 l=1 ic=139 rc: 1.400000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 7.163225 eig: -0.146666 ae_eig: -0.146666 error: -8.987566e-10 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.910000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.233582e-01 ps_outnorm: 8.149839e-01 dl = -2.980463e-01 outnorm error after correction: -3.093636e-12 dv: 2.960966e+00 eig: -9.747279e-01 ae_eig: -9.747279e-01 error: 4.928196e-09 l = 1 ae_norm: 9.999962e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.800000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.315891e-01 ps_outnorm: 9.662596e-02 dl = -5.087822e-01 outnorm error after correction: -4.606914e-10 dv: -1.247926e+01 eig: -6.071075e+00 ae_eig: -6.071075e+00 error: 5.756767e-08 l = 2 ae_norm: 1.000001e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.500000e-01 r[icn]: 1.350000e+00 ae_outnorm: 5.088744e-03 ps_outnorm: 1.027122e-02 dl = 9.969498e-01 outnorm error after correction: -1.651658e-11 dv: -1.478974e+01 eig: -1.233380e-01 ae_eig: -1.233377e-01 error: -3.255976e-07 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.300000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.670143e-01 ps_outnorm: 2.751895e-01 dl = 1.552241e+00 outnorm error after correction: 1.163668e-08 integral of charge density: 3.000000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 3.921822e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -6.327017e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 9.054277e-04 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 3.382054e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.146666 -0.146694 -2.720806e-05 l=1 -0.974728 -0.979272 -4.543670e-03 l=2 -6.071075 -6.064458 6.617201e-03 l=3 -0.123338 -0.118502 4.835822e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.823358 0.823677 -3.192349e-04 l=1 2.100 0.131589 0.129958 1.631036e-03 l=2 1.350 0.005089 0.005100 -1.080268e-05 l=3 1.210 0.167014 0.168049 -1.034734e-03 truncating v[l=0] at i = 1698 truncating v[l=1] at i = 1698 truncating v[l=2] at i = 1698 truncating v[l=3] at i = 1698